Energy-conserving molecular dynamics is not energy conserving!
Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is …
Energy-conserving molecular dynamics is not energy conserving! Read more →
Tag: dynamics
Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models
We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes …
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets
In a recent article published in Frontiers in Physics, we introduce QD3SET-1, a database consisting of …
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets Read more →